Ethyl 5-cyano-1-benzothiophene-2-carboxylate - CAS 105191-14-8
Catalog: |
BB065516 |
Product Name: |
Ethyl 5-cyano-1-benzothiophene-2-carboxylate |
CAS: |
105191-14-8 |
Synonyms: |
Ethyl 5-cyano-1-benzothiophene-2-carboxylate; benzo[b]thiophene-2-carboxylic acid,5-cyano-,ethyl ester; Benzo[b]thiophene-2-carboxylic acid, 5-cyano-, ethyl ester; Ethyl5-cyano-1-benzothiophene-2-carboxylate |
IUPAC Name: | ethyl 5-cyano-1-benzothiophene-2-carboxylate |
Description: | Ethyl 5-cyano-1-benzothiophene-2-carboxylate |
Molecular Weight: | 231.27 |
Molecular Formula: | C12H9NO2S |
Canonical SMILES: | CCOC(=O)C1=CC2=C(S1)C=CC(=C2)C#N |
InChI: | InChI=1S/C12H9NO2S/c1-2-15-12(14)11-6-9-5-8(7-13)3-4-10(9)16-11/h3-6H,2H2,1H3 |
InChI Key: | KURMBVGYOCYEDO-UHFFFAOYSA-N |
Complexity: | 322 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 231.0353997 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 231.0353997 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 78.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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